
 CHEMBL607338

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.7364    1.2368   -1.4562 C   0  0  0  0  0
    0.4616    0.9180   -2.9317 C   0  0  0  0  0
    0.6228   -0.5845   -3.1923 C   0  0  0  0  0
   -0.1702   -1.3794   -2.2946 O   0  0  0  0  0
    0.1653   -1.1239   -0.9060 C   0  0  0  0  0
   -0.1269    0.3552   -0.5547 C   0  0  0  0  0
   -1.5183    0.5925   -0.7485 O   0  0  0  0  0
   -2.2059    1.9876   -0.3967 P   0  0  0  0  0
   -3.6920    1.9789   -0.3107 O   0  0  0  0  0
   -1.5404    2.4976    0.9577 O   0  0  0  0  0
   -1.6934    3.0402   -1.4794 O   0  0  0  0  0
   -0.6367   -2.0808   -0.0133 C   0  0  0  0  0
   -0.2477   -3.4321   -0.2336 O   0  0  0  0  0
   -0.9884   -4.2380   -1.4032 P   0  0  0  0  0
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   -0.1056   -3.9364   -2.6973 O   0  0  0  0  0
   -0.5996   -5.7590   -1.1132 O   0  0  0  0  0
    1.2681    1.7135   -3.8378 N   0  0  0  0  0
    0.7891    2.5818   -4.7835 C   0  0  0  0  0
    1.7600    3.1343   -5.4805 N   0  0  0  0  0
    2.9195    2.5936   -4.9609 C   0  0  0  0  0
    2.6330    1.7157   -3.9293 C   0  0  0  0  0
    3.5086    1.0170   -3.1879 N   0  0  0  0  0
    4.7755    1.2845   -3.5632 C   0  0  0  0  0
    5.2025    2.1134   -4.5392 N   0  0  0  0  0
    4.2773    2.7737   -5.2726 C   0  0  0  0  0
    4.7212    3.6121   -6.2857 N   0  0  0  0  0
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    0.5684    2.2993   -1.2583 H   0  0  0  0  0
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    0.2923   -0.8240   -4.2099 H   0  0  0  0  0
    1.6636   -0.9166   -3.1116 H   0  0  0  0  0
    1.2333   -1.3469   -0.7798 H   0  0  0  0  0
    0.1206    0.5384    0.4968 H   0  0  0  0  0
   -2.2286    2.6362    1.6369 H   0  0  0  0  0
   -2.3634    3.7348   -1.6221 H   0  0  0  0  0
   -1.7142   -1.9790   -0.1746 H   0  0  0  0  0
   -0.4333   -1.8611    1.0407 H   0  0  0  0  0
   -0.2204   -2.9899   -2.9272 H   0  0  0  0  0
   -1.0663   -6.3485   -1.7306 H   0  0  0  0  0
   -0.2684    2.7708   -4.9237 H   0  0  0  0  0
    5.5546    0.7686   -3.0085 H   0  0  0  0  0
    5.6761    3.9126   -6.1383 H   0  0  0  0  0
    4.0415    4.3170   -6.5524 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  2 30  1  0  0  0
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  3 31  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL607338

>  <PubChem CID>
10251798

>  <Formula>
C11H17N5O9P2

>  <Molecular Weight>
425.231000

>  <IUPAC Name>
[(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxan-3-yl] dihydrogen phosphate

>  <XlogP>
-3.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1C(COC(C1OP(=O)(O)O)COP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <Isomeric SMILES>
C1[C@@H](CO[C@@H]([C@H]1OP(=O)(O)O)COP(=O)(O)O)N2C=NC3=C2N=CN=C3N

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2/c12-10-9-11(14-4-13-10)16(5-15-9)6-1-7(25-27(20,21)22)8(23-2-6)3-24-26(17,18)19/h4-8H,1-3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8+/m0/s1

>  <InChI Key>
ATUACDJWYMPIOV-BIIVOSGPSA-N

